1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione

C12H13FN2O2S — CID 43303440

IUPAC1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione
SMILESNc1ccc(SCCN2C(=O)CCC2=O)c(F)c1
InChIInChI=1S/C12H13FN2O2S/c13-9-7-8(14)1-2-10(9)18-6-5-15-11(16)3-4-12(15)17/h1-2,7H,3-6,14H2
InChIKeyLYOHCZBRNHHENA-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.65
Rot. Bonds4

About 1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione

1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione (PubChem CID 43303440) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione
PubChem CID43303440
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione
SMILESNc1ccc(SCCN2C(=O)CCC2=O)c(F)c1
InChIInChI=1S/C12H13FN2O2S/c13-9-7-8(14)1-2-10(9)18-6-5-15-11(16)3-4-12(15)17/h1-2,7H,3-6,14H2
InChIKeyLYOHCZBRNHHENA-UHFFFAOYSA-N
XLogP1.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione (CID 43303440) is 1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione is Nc1ccc(SCCN2C(=O)CCC2=O)c(F)c1.
What is the InChIKey of 1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione?
The InChIKey is LYOHCZBRNHHENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-9-7-8(14)1-2-10(9)18-6-5-15-11(16)3-4-12(15)17/h1-2,7H,3-6,14H2.
What are the key properties of 1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione?
1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione has a molecular weight of 268.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-2-fluorophenyl)sulfanylethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 43303440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).